[2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate

C19H18ClI3N2O9 — CID 23186525

IUPAC[2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate
SMILESCC(=O)OCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c1I
InChIInChI=1S/C19H18ClI3N2O9/c1-7(26)32-5-10(34-9(3)28)4-24-19(31)13-14(21)12(18(20)30)15(22)17(16(13)23)25-11(29)6-33-8(2)27/h10H,4-6H2,1-3H3,(H,24,31)(H,25,29)
InChIKeyUIQWBOBIVACHHO-UHFFFAOYSA-N
MW834.52 g/mol
LogP2.61
Rot. Bonds10

About [2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate

[2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate (PubChem CID 23186525) has the molecular formula C19H18ClI3N2O9 and a molecular weight of 834.52 g/mol. Its IUPAC name is [2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate
PubChem CID23186525
Molecular FormulaC19H18ClI3N2O9
Molecular Weight834.52 g/mol
Exact Mass833.78
IUPAC Name[2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate
SMILESCC(=O)OCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c1I
InChIInChI=1S/C19H18ClI3N2O9/c1-7(26)32-5-10(34-9(3)28)4-24-19(31)13-14(21)12(18(20)30)15(22)17(16(13)23)25-11(29)6-33-8(2)27/h10H,4-6H2,1-3H3,(H,24,31)(H,25,29)
InChIKeyUIQWBOBIVACHHO-UHFFFAOYSA-N
XLogP2.61
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500834.52
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate?
The IUPAC name of [2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate (CID 23186525) is [2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate is CC(=O)OCC(=O)Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)NCC(COC(C)=O)OC(C)=O)c1I.
What is the InChIKey of [2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate?
The InChIKey is UIQWBOBIVACHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClI3N2O9/c1-7(26)32-5-10(34-9(3)28)4-24-19(31)13-14(21)12(18(20)30)15(22)17(16(13)23)25-11(29)6-33-8(2)27/h10H,4-6H2,1-3H3,(H,24,31)(H,25,29).
What are the key properties of [2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate?
[2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate has a molecular weight of 834.52 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[[3-[(2-acetyloxyacetyl)amino]-5-carbonochloridoyl-2,4,6-triiodobenzoyl]amino]propyl] acetate is sourced from PubChem (CID 23186525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).